CID 155606810

C12H17N4O7Se — CID 155606810

IUPAC—
SMILESN[C@H](C[Se])C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N4O7Se/c13-5(4-24)11(19)22-3-6-8(17)9(18)10(23-6)16-2-1-7(15-21)14-12(16)20/h1-2,5-6,8-10,17-18,21H,3-4,13H2,(H,14,15,20)/t5-,6-,8-,9-,10-/m1/s1
InChIKeyCJZIBWJDAKKRQH-PKGQWCBFSA-N
MW408.25 g/mol
LogP-2.88
Rot. Bonds6

About CID 155606810

CID 155606810 (PubChem CID 155606810) has the molecular formula C12H17N4O7Se and a molecular weight of 408.25 g/mol.

Molecular Properties

Compound NameCID 155606810
PubChem CID155606810
Molecular FormulaC12H17N4O7Se
Molecular Weight408.25 g/mol
Exact Mass409.03
IUPAC Name—
SMILESN[C@H](C[Se])C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N4O7Se/c13-5(4-24)11(19)22-3-6-8(17)9(18)10(23-6)16-2-1-7(15-21)14-12(16)20/h1-2,5-6,8-10,17-18,21H,3-4,13H2,(H,14,15,20)/t5-,6-,8-,9-,10-/m1/s1
InChIKeyCJZIBWJDAKKRQH-PKGQWCBFSA-N
XLogP-2.88
TPSA169.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.25
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate
CID 155606866
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 155606814
1-[(2S,3R,4S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 174094847
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
CID 167529533
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(2S)-2-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075243
[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 155606834
[(3Z,6aR,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl (2R)-2-amino-3-hydroxypropanoate
CID 171724823
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075241
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 168890671
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487

Frequently Asked Questions

What is the IUPAC name of CID 155606810?
The IUPAC name of CID 155606810 (CID 155606810) is not available.
What is the SMILES notation for CID 155606810?
The canonical SMILES for CID 155606810 is N[C@H](C[Se])C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of CID 155606810?
The InChIKey is CJZIBWJDAKKRQH-PKGQWCBFSA-N. The full InChI is InChI=1S/C12H17N4O7Se/c13-5(4-24)11(19)22-3-6-8(17)9(18)10(23-6)16-2-1-7(15-21)14-12(16)20/h1-2,5-6,8-10,17-18,21H,3-4,13H2,(H,14,15,20)/t5-,6-,8-,9-,10-/m1/s1.
What are the key properties of CID 155606810?
CID 155606810 has a molecular weight of 408.25 g/mol, XLogP of -2.88, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155606810 is sourced from PubChem (CID 155606810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).